2-amino-2-(oxan-4-yl)-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone;trihydrochloride

C18H34Cl3N5O2 — CID 120801673

IUPAC2-amino-2-(oxan-4-yl)-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone;trihydrochloride
SMILESCc1nn(C)c(C)c1CN1CCN(C(=O)C(N)C2CCOCC2)CC1.Cl.Cl.Cl
InChIInChI=1S/C18H31N5O2.3ClH/c1-13-16(14(2)21(3)20-13)12-22-6-8-23(9-7-22)18(24)17(19)15-4-10-25-11-5-15;;;/h15,17H,4-12,19H2,1-3H3;3*1H
InChIKeyMYQVWRIOOFKWPW-UHFFFAOYSA-N
MW458.86 g/mol
LogP1.70
Rot. Bonds4

About 2-amino-2-(oxan-4-yl)-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone;trihydrochloride

2-amino-2-(oxan-4-yl)-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone;trihydrochloride (PubChem CID 120801673) has the molecular formula C18H34Cl3N5O2 and a molecular weight of 458.86 g/mol. Its IUPAC name is 2-amino-2-(oxan-4-yl)-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone;trihydrochloride.

Molecular Properties

Compound Name2-amino-2-(oxan-4-yl)-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone;trihydrochloride
PubChem CID120801673
Molecular FormulaC18H34Cl3N5O2
Molecular Weight458.86 g/mol
Exact Mass457.18
IUPAC Name2-amino-2-(oxan-4-yl)-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone;trihydrochloride
SMILESCc1nn(C)c(C)c1CN1CCN(C(=O)C(N)C2CCOCC2)CC1.Cl.Cl.Cl
InChIInChI=1S/C18H31N5O2.3ClH/c1-13-16(14(2)21(3)20-13)12-22-6-8-23(9-7-22)18(24)17(19)15-4-10-25-11-5-15;;;/h15,17H,4-12,19H2,1-3H3;3*1H
InChIKeyMYQVWRIOOFKWPW-UHFFFAOYSA-N
XLogP1.70
TPSA76.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.86
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride
CID 120797085
2-amino-2-phenyl-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone;trihydrochloride
CID 119903167
3-amino-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]butan-1-one;trihydrochloride
CID 119903213
2-amino-2-(oxan-4-yl)-1-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]ethanone
CID 120800962
2-amino-3-phenyl-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 119903178
2-amino-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride
CID 120799077
2-amino-1-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone
CID 120800306
(6R)-1-(oxan-4-yl)-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,4-diazepane-6-carboxamide
CID 124977669
2-amino-1-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone
CID 120801420
2-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride
CID 120797093
2-amino-2-(oxan-4-yl)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
CID 120801574
2-amino-1-[4-(2-ethoxyethyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone
CID 120797730

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(oxan-4-yl)-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone;trihydrochloride?
The IUPAC name of 2-amino-2-(oxan-4-yl)-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone;trihydrochloride (CID 120801673) is 2-amino-2-(oxan-4-yl)-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone;trihydrochloride.
What is the SMILES notation for 2-amino-2-(oxan-4-yl)-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone;trihydrochloride?
The canonical SMILES for 2-amino-2-(oxan-4-yl)-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone;trihydrochloride is Cc1nn(C)c(C)c1CN1CCN(C(=O)C(N)C2CCOCC2)CC1.Cl.Cl.Cl.
What is the InChIKey of 2-amino-2-(oxan-4-yl)-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone;trihydrochloride?
The InChIKey is MYQVWRIOOFKWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O2.3ClH/c1-13-16(14(2)21(3)20-13)12-22-6-8-23(9-7-22)18(24)17(19)15-4-10-25-11-5-15;;;/h15,17H,4-12,19H2,1-3H3;3*1H.
What are the key properties of 2-amino-2-(oxan-4-yl)-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone;trihydrochloride?
2-amino-2-(oxan-4-yl)-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone;trihydrochloride has a molecular weight of 458.86 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(oxan-4-yl)-1-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone;trihydrochloride is sourced from PubChem (CID 120801673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).